Information card for entry 4344634

Structure parameters

• Formula: C39 H31.5 F1.5 Fe2 N4 O6 S2
• Calculated formula: C36 H29 F Fe2 N4 O6 S2
• Title of publication: Iron Hydride Detection and Intramolecular Hydride Transfer in a Synthetic Model of Mono-Iron Hydrogenase with a CNS Chelate.
• Authors of publication: Durgaprasad, Gummadi; Xie, Zhu-Lin; Rose, Michael J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 386 - 389
• a: 22.9479 ± 0.0006 Å
• b: 18.895 ± 0.0006 Å
• c: 18.6299 ± 0.0005 Å
• α: 90°
• β: 90.928 ± 0.002°
• γ: 90°
• Cell volume: 8076.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No